[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C46H81O10P — CID 134730749

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134730749) has the molecular formula C46H81O10P and a molecular weight of 825.12 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134730749
• Molecular Formula: C46H81O10P
• Molecular Weight: 825.12 g/mol
• Exact Mass: 824.56
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23,25,29,31,43-44,47-48H,3-11,13,15-16,21-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b14-12+,19-17+,20-18+,25-23+,31-29+/t43-,44+/m0/s1
• InChIKey: FSXCTEBEDQNNMI-LKXPRKLISA-N
• XLogP: 11.89
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.12
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134730749) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is FSXCTEBEDQNNMI-LKXPRKLISA-N. The full InChI is InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23,25,29,31,43-44,47-48H,3-11,13,15-16,21-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b14-12+,19-17+,20-18+,25-23+,31-29+/t43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 825.12 g/mol, XLogP of 11.89, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134730749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).